A path flux analysis method for the reduction of detailed chemical kinetic mechanisms

Journal Article · Thu Jul 15 04:00:00 EDT 2010 · Combustion and Flame

DOI:https://doi.org/10.1016/J.COMBUSTFLAME.2010.03.006· OSTI ID:21328632

Sun, Wenting; Ju, Yiguang ^[1]; Chen, Zheng ^[2]; Gou, Xiaolong ^[3]

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1. Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States)
2. State Key Laboratory for Turbulence and Complex Systems, College of Engineering, Peking University, Beijing 100871 (China)
3. School of Power Engineering, Chongqing University, Chongqing 400044 (China)

A direct path flux analysis (PFA) method for kinetic mechanism reduction is proposed and validated by using high temperature ignition, perfect stirred reactors, and steady and unsteady flame propagations of n-heptane and n-decane/air mixtures. The formation and consumption fluxes of each species at multiple reaction path generations are analyzed and used to identify the important reaction pathways and the associated species. The formation and consumption path fluxes used in this method retain flux conservation information and are used to define the path indexes for the first and the second generation reaction paths related to a targeted species. Based on the indexes of each reaction path for the first and second generations, different sized reduced chemical mechanisms which contain different number of species are generated. The reduced mechanisms of n-heptane and n-decane obtained by using the present method are compared to those generated by the direct relation graph (DRG) method. The reaction path analysis for n-decane is conducted to demonstrate the validity of the present method. The comparisons of the ignition delay times, flame propagation speeds, flame structures, and unsteady spherical flame propagation processes showed that with either the same or significantly less number of species, the reduced mechanisms generated by the present PFA are more accurate than that of DRG in a broad range of initial pressures and temperatures. The method is also integrated with the dynamic multi-timescale method and a further increase of computation efficiency is achieved. (author)

• OSTI ID: 21328632
• Journal Information: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 7 Vol. 157; ISSN CBFMAO; ISSN 0010-2180
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ACCURACY
AIR
CALCULATION METHODS
COMBUSTION KINETICS
COMPARATIVE EVALUATIONS
DECANE
EFFICIENCY
FLAME PROPAGATION
FLAMES
HEPTANE
IGNITION
MIXTURES
PRESSURE RANGE KILO PA
PRESSURE RANGE MEGA PA 01-10
SPHERICAL CONFIGURATION
TEMPERATURE RANGE 1000-4000 K
TIME DELAY
VELOCITY